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Interpolated potential energy surface and classical dynamics for H₃⁺+HD and H₃⁺+D₂

Moyano, Gloria E.; Collins, Michael A.

Description

A potential energy surface for H₅⁺ has been constructed by a modified Shepard interpolation on a sparse set of data points, using second order Möller–Plesset perturbation theory. An improved version of the surface was also obtained by substituting the energy values at the data points with values evaluated using a coupled cluster treatment (with single and double excitations, and perturbative treatment of triple excitations). Classical simulations for the collisions between H₃⁺+HD and H₃⁺+D2...[Show more]

CollectionsANU Research Publications
Date published: 2003-09-15
Type: Journal article
URI: http://hdl.handle.net/1885/15885
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1599339

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